Local CC2 electronic excitation energies for large molecules with density fitting

Journal of Chemical Physics

Volumn 125, Issue 10, 2006, Pages

  Kats, Danylo ^a   Korona, Tatiana ^b   Schütz, Martin ^a  

^a UNIVERSITY OF REGENSBURG   (Germany)

^b UNIVERSITY OF WARSAW   (Poland)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTATIONAL COMPLEXITY; COMPUTATIONAL METHODS; COMPUTER SIMULATION; INTEGRAL EQUATIONS; MATHEMATICAL MODELS; MOLECULAR DYNAMICS;

CANONICAL REFERENCE VALUES; DENSITY FITTING; EXCITATION ENERGIES; MOLECULAR SYSTEMS;

ELECTRON ENERGY LEVELS;

EID: 33748706208     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2339021     Document Type: Article

References (73)

1. M. Zimmer, Chem. Rev. (Washington, D.C.) 102, 759 (2002).
2. J. B. Foresman, M. Head-Gordon, J. A. Pople, and M. J. Frisch, J. Phys. Chem. 96, 135 (1992).
3. R. J. Buenker and S. D. Peyerimhoff, Theor. Chim. Acta 35, 33 (1974).
4. P. E. M. Siegbahn, Int. J. Quantum Chem. 18, 1229 (1980).
5. J. Lischka, R. Shepard, F. B. Brown, and I. Shavitt, Int. J. Quantum Chem., Quantum Chem. Symp. 15, 91 (1981).
6. H.-J. Werner and P. J. Knowles, J. Chem. Phys. 89, 5803 (1988).
7. J. Paldus and X. Li, Adv. Chem. Phys. 110, 1 (1999).
8. B. O. Roos, K. Andersson, M. P. Fulscher, P. A. Malmqvist, L. Serrano-Andrés, K. Pierloot, and M. Merchan, Adv. Chem. Phys. 93, 219 (1996).
9. H. J. Monkhorst, Int. J. Quantum Chem., Quantum Chem. Symp. 11, 421 (1977).
10. J. F. Stanton and R. J. Bartlett, J. Chem. Phys. 98, 7029 (1993).
11. H. Koch and P. Jørgensen, J. Chem. Phys. 93, 3333 (1990).
12. H. Koch, H. J. A. Jensen, P. Jørgensen, and T. Helgaker, J. Chem. Phys. 93, 3345 (1990).
13. O. Christiansen, P. Jørgensen, and C. Hättig, Int. J. Quantum Chem. 68, 1 (1998).
14. O. Christiansen, H. Koch, and P. Jørgensen, Chem. Phys. Lett. 243, 409 (1995).
15. O. Christiansen, H. Koch, and P. Jørgensen, J. Chem. Phys. 103, 7429 (1995).
16. H. Koch, R. Kobayashi, A. S. de Merás, and P. Jørgensen, J. Chem. Phys. 100, 4393 (1994).
17. C. Hättig and F. Weigend, J. Chem. Phys. 113, 5154 (2000).
18. E. J. Baerends, D. E. Ellis, and P. Ros, Chem. Phys. 2, 41 (1973).
19. J. L. Whitten, J. Chem. Phys. 58, 4496 (1973).
20. B. I. Dunlap, J. W. D. Connolly, and J. R. Sabin, J. Chem. Phys. 71, 3396 (1979).
21. M. Häser and J. Almlöf, J. Chem. Phys. 96, 489 (1992).
22. M. Feyereisen, G. Fitzgerald, and A. Komornicki, Chem. Phys. Lett. 208, 359 (1993).
23. M. E. Casida, in Recent Advances in Computational Chemistry, edited by D. P. Chong (World Scientific, Singapore, 1995), Vol. 1, p. 155.
24. A. Dreuw and M. Head-Gordon, Chem. Rev. (Washington, D.C.) 105, 4009 (2005).
25. S. Grimme and M. Parac, ChemPhysChem 3, 292 (2003).
26. H. Fliegl, A. Köhn, C. Hättig, and R. Ahlrichs, J. Am. Chem. Soc. 125, 9821 (2003).
27. M. Nooijen, K. R. Shamasundar, and D. Mukherjee, Mol. Phys. 103, 2277 (2005).
28. S. Saebø and P. Pulay, Annu. Rev. Phys. Chem. 44, 213 (1993).
29. P. Pulay, Chem. Phys. Lett. 100, 151 (1983).
30. M. Schütz, G. Hetzer, and H.-J. Werner, J. Chem. Phys. 111, 5691 (1999).
31. M. Schütz and H.-J. Werner, J. Chem. Phys. 114, 661 (2001).
32. M. Schütz, J. Chem. Phys. 113, 9986 (2000).
33. M. Schütz, J. Chem. Phys. 116, 8772 (2002).
34. H.-J. Werner, P. Knowles, and F. Manby, J. Chem. Phys. 118, 8149 (2003).
35. M. Schütz and F. Manby, Phys. Chem. Chem. Phys. 5, 3349 (2003).
36. M. Schütz, H.-J. Werner, R. Lindh, and F. Manby, J. Chem. Phys. 121, 737 (2004).
37. H.-J. Werner and M. Schütz (unpublished).
38. T. Korona and H.-J. Werner, J. Chem. Phys. 118, 3006 (2003).
39. T. D. Crawford and R. A. King, Chem. Phys. Lett. 366, 611 (2002).
40. A. E. Azhary, G. Rauhut, P. Pulay, and H.-J. Werner, J. Chem. Phys. 108, 5185 (1998).
41. G. Rauhut and H.-J. Werner, Phys. Chem. Chem. Phys. 3, 4853 (2001).
42. J. Gauss and H.-J. Werner, Phys. Chem. Chem. Phys. 2, 2083 (2000).
43. P. Pulay, S. Saebø, and W. Meyer, J. Chem. Phys. 81, 1901 (1984).
44. J. Paldus, in Theoretical Chemistry Advances and Perspectives, edited by H. Eyring and D. Henderson (Academic, New York, 1976), p. 177.
45. H. Koch, A. S. de Merás, T. Helgaker, and O. Christiansen, J. Chem. Phys. 104, 4157 (1996).
46. S. F. Boys, in Quantum Theory of Atoms, Molecules, and the Solid State, edited by P. O. Löwdin (Academic, New York, 1966), p. 253.
47. J. Pipek and P. G. Mezey, J. Chem. Phys. 90, 4916 (1989).
48. J. W. Boughton and P. Pulay, J. Comput. Chem. 14, 736 (1993).
49. C. Hampel, K. A. Peterson, and H.-J. Werner, Chem. Phys. Lett. 190, 1 (1992).
50. H.-J. Werner, F. R. Manby, and P. J. Knowles, J. Chem. Phys. 118, 8149 (2003).
51. P. Pulay, Chem. Phys. Lett. 73, 393 (1980).
52. C. Hampel and H.-J. Werner, J. Chem. Phys. 104, 6286 (1996).
53. E. R. Davidson, J. Comput. Phys. 17, 87 (1975).
54. K. Hirao and H. Nakatsuji, J. Comput. Phys. 45, 246 (1982).
55. R. A. Mata and H.-J. Werner (unpublished).
56. K. Pflüger and H.-J. Werner (unpublished).
57. H.-J. Werner, P. J. Knowles, R. Lindh, F. R. Manby, M. Schütz, and others, MOLPRO, Version 2002.10, a package of ab initio programs, 2006, (see http://www.molpro.net).
58. T. H. Dunning, Jr. and P. J. Hay, in Methods of Electronic Structure Theory, edited by H. F. Schaefer III (Plenum, New York, 1977), Vol. 2.
59. R. A. Kendall, T. H. Dunning, and R. J. Harrison, J. Chem. Phys. 96, 6796 (1992).
60. F. Weigend, A. Köhn, and C. Hättig, J. Chem. Phys. 116, 3175 (2002).
61. C. Hättig, Phys. Chem. Chem. Phys. 7, 59 (2005).
62. J. Pipek and P. G. Mezey, J. Chem. Phys. 90, 4916 (1989).
63. M. Schütz, G. Rauhut, and H.-J. Werner, J. Phys. Chem. A 102, 5997 (1998).
64. Z. Shen, R. Procházka, J. Daub, N. Fritz, N. Acar, and S. Schneider, Phys. Chem. Chem. Phys. 5, 3257 (2003).
65. F. Furche and R. Ahlrichs, J. Chem. Phys. 117, 7433 (2002).
66. A. Schäfer, H. Horn, and R. Ahlrichs, J. Chem. Phys. 97, 2571 (1992).
67. A. Dreuw and M. Head-Gordon, J. Am. Chem. Soc. 126, 4007 (2004).
68. L. Meissner and R. J. Bartlett, J. Chem. Phys. 102, 7490 (1995).
69. G. Barbarella, M. Zarnbianchi, A. Ventola et al., Bioconjugate Chem. 17, 58 (2006).
70. M. Nooijen and R. J. Bartlett, J. Chem. Phys. 106, 6441 (1997).
71. M. Nooijen and R. J. Bartlett, J. Chem. Phys. 107, 6812 (1997).
72. K. Sadeghian and M. Schütz (unpublished).
73. R. Ahlrichs, M. Bär, M. Häser, H. Horn, and C. Kölmel, Chem. Phys. Lett. 162, 165 (1989).